tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C23H30IN5O5 — CID 90134146

IUPACtert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc(-c3nc(N)ncc3I)n2CCOC2CCCCO2)C1=O
InChIInChI=1S/C23H30IN5O5/c1-23(2,3)34-22(31)29-8-7-16-14(20(29)30)12-17(19-15(24)13-26-21(25)27-19)28(16)9-11-33-18-6-4-5-10-32-18/h12-13,18H,4-11H2,1-3H3,(H2,25,26,27)
InChIKeyFMYXMSFMGGDSCQ-UHFFFAOYSA-N
MW583.43 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 90134146) has the molecular formula C23H30IN5O5 and a molecular weight of 583.43 g/mol. Its IUPAC name is tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID90134146
Molecular FormulaC23H30IN5O5
Molecular Weight583.43 g/mol
Exact Mass583.13
IUPAC Nametert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc(-c3nc(N)ncc3I)n2CCOC2CCCCO2)C1=O
InChIInChI=1S/C23H30IN5O5/c1-23(2,3)34-22(31)29-8-7-16-14(20(29)30)12-17(19-15(24)13-26-21(25)27-19)28(16)9-11-33-18-6-4-5-10-32-18/h12-13,18H,4-11H2,1-3H3,(H2,25,26,27)
InChIKeyFMYXMSFMGGDSCQ-UHFFFAOYSA-N
XLogP3.61
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 90134146) is tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(cc(-c3nc(N)ncc3I)n2CCOC2CCCCO2)C1=O.
What is the InChIKey of tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is FMYXMSFMGGDSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30IN5O5/c1-23(2,3)34-22(31)29-8-7-16-14(20(29)30)12-17(19-15(24)13-26-21(25)27-19)28(16)9-11-33-18-6-4-5-10-32-18/h12-13,18H,4-11H2,1-3H3,(H2,25,26,27).
What are the key properties of tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 583.43 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 90134146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).